X-ray absorption and natural circular dichroism spectra of C84: A theoretical study using the complex polarization propagator approach

The x-ray absorption and circular dichroism K-edge spectra for the D(2)-isomer of C(84) have been determined using the complex polarization propagator method in conjunction with Kohn-Sham density functional theory. The circular dichroism spectrum is rich in details and, in comparison to the absorption spectrum, it provides a superior resolution of the electronic transitions below the ionization threshold.